2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide

C13H19FN4O2 — CID 106345731

IUPAC2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
SMILESCC(C)C(NCc1cccc(/C(N)=N/O)c1F)C(N)=O
InChIInChI=1S/C13H19FN4O2/c1-7(2)11(13(16)19)17-6-8-4-3-5-9(10(8)14)12(15)18-20/h3-5,7,11,17,20H,6H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyKFEKNPDLFMBIJT-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.52
Rot. Bonds6

About 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide

2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide (PubChem CID 106345731) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
PubChem CID106345731
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
SMILESCC(C)C(NCc1cccc(/C(N)=N/O)c1F)C(N)=O
InChIInChI=1S/C13H19FN4O2/c1-7(2)11(13(16)19)17-6-8-4-3-5-9(10(8)14)12(15)18-20/h3-5,7,11,17,20H,6H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyKFEKNPDLFMBIJT-UHFFFAOYSA-N
XLogP0.52
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
CID 107117241
2-fluoro-3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107117299
3-[(1-cyclopropylpropan-2-ylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116955
3-[(1-cyclohexylethylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116941
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
2-fluoro-N'-hydroxy-3-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzenecarboximidamide
CID 107117305
3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116403
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
CID 106277755
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
The IUPAC name of 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide (CID 106345731) is 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide is CC(C)C(NCc1cccc(/C(N)=N/O)c1F)C(N)=O.
What is the InChIKey of 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
The InChIKey is KFEKNPDLFMBIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-7(2)11(13(16)19)17-6-8-4-3-5-9(10(8)14)12(15)18-20/h3-5,7,11,17,20H,6H2,1-2H3,(H2,15,18)(H2,16,19).
What are the key properties of 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide has a molecular weight of 282.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide is sourced from PubChem (CID 106345731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).